Crystallography Open Database

Information card for entry 4515580

Preview

Coordinates	4515580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H35 Cl2 Mn N P2
Calculated formula	C19 H35 Cl2 Mn N P2
SMILES	c12cccc3C[P](C(C)C)(C(C)C)[Mn](Cl)(Cl)([n]23)[P](C1)(C(C)C)C(C)C
Title of publication	Highly Chemo- and Stereoselective Transfer Semihydrogenation of Alkynes Catalyzed by a Stable, Well-Defined Manganese(II) Complex
Authors of publication	Brzozowska, Aleksandra; Azofra, Luis Miguel; Zubar, Viktoriia; Atodiresei, Iuliana; Cavallo, Luigi; Rueping, Magnus; El-Sepelgy, Osama
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	5
Pages of publication	4103
a	12.4393 ± 0.0009 Å
b	11.9755 ± 0.0008 Å
c	15.9077 ± 0.0011 Å
α	90°
β	91.637 ± 0.002°
γ	90°
Cell volume	2368.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225731 (current)	2019-11-10	cif/ Adding structures of 4515580 via cif-deposit CGI script.	4515580.cif